(S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-1-((S)-2-acetamido-6-(2-(((2S,5R,8S,11S,14S)-8,11-bis(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)methylthio)acetamido)hexanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)-N-((S)-1-amino-6-(2-((2S,5R,8S,11S,14S)-8,11-bis(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-ylthio)acetamido)-1-oxohexan-2-yl)pyrrolidine-2-carboxamide

ID: ALA3627930

Chembl Id: CHEMBL3627930

PubChem CID: 122193010

Max Phase: Preclinical

Molecular Formula: C181H251N45O35S2

Molecular Weight: 3681.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCNC(=O)CSC[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CS[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(N)=O

Standard InChI:  InChI=1S/C181H251N45O35S2/c1-105(227)197-121(37-7-9-72-191-145(230)103-262-102-126-156(241)205-122(98-106-62-68-114(228)69-63-106)152(237)201-117(38-10-74-193-178(183)184)148(233)199-119(40-12-76-195-180(187)188)150(235)203-124(154(239)207-126)100-108-60-66-110-32-2-4-34-112(110)96-108)160(244)210-79-15-43-128(210)162(246)212-81-17-45-130(212)164(248)214-83-19-47-132(214)166(250)216-85-21-49-134(216)168(252)218-87-23-51-136(218)170(254)220-89-25-53-138(220)172(256)222-91-27-55-140(222)174(258)224-93-29-57-142(224)176(260)226-95-31-59-144(226)177(261)225-94-30-58-143(225)175(259)223-92-28-56-141(223)173(257)221-90-26-54-139(221)171(255)219-88-24-52-137(219)169(253)217-86-22-50-135(217)167(251)215-84-20-48-133(215)165(249)213-82-18-46-131(213)163(247)211-80-16-44-129(211)161(245)209-78-14-42-127(209)157(242)198-116(147(182)232)36-6-8-73-192-146(231)104-263-159-158(243)206-123(99-107-64-70-115(229)71-65-107)153(238)202-118(39-11-75-194-179(185)186)149(234)200-120(41-13-77-196-181(189)190)151(236)204-125(155(240)208-159)101-109-61-67-111-33-3-5-35-113(111)97-109/h2-5,32-35,60-71,96-97,116-144,159,228-229H,6-31,36-59,72-95,98-104H2,1H3,(H2,182,232)(H,191,230)(H,192,231)(H,197,227)(H,198,242)(H,199,233)(H,200,234)(H,201,237)(H,202,238)(H,203,235)(H,204,236)(H,205,241)(H,206,243)(H,207,239)(H,208,240)(H4,183,184,193)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)/t116-,117-,118-,119-,120-,121-,122+,123+,124-,125-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,159+/m0/s1

Standard InChI Key:  URXBPDRUVWECDR-SKNUWGJKSA-N

Alternative Forms

1. Parent:

   

   ALA3627930

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3681.41

Molecular Weight (Monoisotopic): 3678.8686

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References

1. Nomura W, Aikawa H, Taketomi S, Tanabe M, Mizuguchi T, Tamamura H..  (2015)  Exploration of labeling by near infrared dyes of the polyproline linker for bivalent-type CXCR4 ligands.,  23  (21): [PMID:26453409] [10.1016/j.bmc.2015.09.040]

Source

Source(1):

• Scientific Literature